USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 186 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 90 ASN : amide:sc= 0.638 K(o=0.64,f=0) USER MOD Single : A 92 HIS : no HD1:sc= -0.928 K(o=-0.93,f=-1.7!) USER MOD Single : A 108 TYR OH : rot 180:sc= 0 USER MOD Single : A 109 HIS : no HD1:sc= -0.0129 X(o=-0.013,f=0) USER MOD Single : A 112 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 224 N ALA A 81 2.922 -1.075 -9.333 1.00 1.15 N ATOM 225 CA ALA A 81 3.838 -0.477 -10.282 1.00 34.31 C ATOM 226 C ALA A 81 4.634 0.653 -9.628 1.00 35.00 C ATOM 227 O ALA A 81 5.789 0.834 -9.926 1.00 3.30 O ATOM 228 CB ALA A 81 3.098 0.013 -11.508 1.00 13.24 C ATOM 0 HA ALA A 81 4.545 -1.242 -10.603 1.00 34.31 H new ATOM 0 HB1 ALA A 81 3.806 0.458 -12.207 1.00 13.24 H new ATOM 0 HB2 ALA A 81 2.593 -0.826 -11.988 1.00 13.24 H new ATOM 0 HB3 ALA A 81 2.361 0.760 -11.214 1.00 13.24 H new ATOM 234 N ALA A 82 4.001 1.379 -8.716 1.00 4.45 N ATOM 235 CA ALA A 82 4.655 2.450 -7.969 1.00 44.31 C ATOM 236 C ALA A 82 5.741 1.879 -7.063 1.00 34.51 C ATOM 237 O ALA A 82 6.820 2.470 -6.911 1.00 21.25 O ATOM 238 CB ALA A 82 3.637 3.234 -7.158 1.00 75.15 C ATOM 0 H ALA A 82 3.020 1.244 -8.472 1.00 4.45 H new ATOM 0 HA ALA A 82 5.123 3.132 -8.679 1.00 44.31 H new ATOM 0 HB1 ALA A 82 4.143 4.028 -6.608 1.00 75.15 H new ATOM 0 HB2 ALA A 82 2.897 3.672 -7.828 1.00 75.15 H new ATOM 0 HB3 ALA A 82 3.140 2.566 -6.455 1.00 75.15 H new ATOM 244 N ILE A 83 5.452 0.722 -6.468 1.00 43.04 N ATOM 245 CA ILE A 83 6.438 0.013 -5.663 1.00 15.13 C ATOM 246 C ILE A 83 7.603 -0.389 -6.563 1.00 53.54 C ATOM 247 O ILE A 83 8.757 -0.252 -6.192 1.00 13.54 O ATOM 248 CB ILE A 83 5.844 -1.257 -4.975 1.00 34.34 C ATOM 249 CG1 ILE A 83 4.637 -0.880 -4.107 1.00 34.23 C ATOM 250 CG2 ILE A 83 6.909 -1.944 -4.115 1.00 41.15 C ATOM 251 CD1 ILE A 83 3.944 -2.056 -3.444 1.00 11.03 C ATOM 0 H ILE A 83 4.545 0.259 -6.530 1.00 43.04 H new ATOM 0 HA ILE A 83 6.770 0.681 -4.868 1.00 15.13 H new ATOM 0 HB ILE A 83 5.517 -1.948 -5.752 1.00 34.34 H new ATOM 0 HG12 ILE A 83 4.965 -0.185 -3.334 1.00 34.23 H new ATOM 0 HG13 ILE A 83 3.913 -0.350 -4.725 1.00 34.23 H new ATOM 0 HG21 ILE A 83 6.480 -2.827 -3.642 1.00 41.15 H new ATOM 0 HG22 ILE A 83 7.749 -2.240 -4.744 1.00 41.15 H new ATOM 0 HG23 ILE A 83 7.257 -1.254 -3.347 1.00 41.15 H new ATOM 0 HD11 ILE A 83 3.103 -1.696 -2.851 1.00 11.03 H new ATOM 0 HD12 ILE A 83 3.581 -2.743 -4.209 1.00 11.03 H new ATOM 0 HD13 ILE A 83 4.649 -2.575 -2.795 1.00 11.03 H new ATOM 263 N ARG A 84 7.277 -0.828 -7.770 1.00 75.34 N ATOM 264 CA ARG A 84 8.280 -1.203 -8.757 1.00 72.42 C ATOM 265 C ARG A 84 9.092 0.004 -9.239 1.00 1.41 C ATOM 266 O ARG A 84 10.294 -0.113 -9.452 1.00 72.24 O ATOM 267 CB ARG A 84 7.643 -1.939 -9.913 1.00 44.40 C ATOM 268 CG ARG A 84 7.209 -3.339 -9.540 1.00 0.51 C ATOM 269 CD ARG A 84 6.374 -3.977 -10.619 1.00 24.34 C ATOM 270 NE ARG A 84 7.065 -4.038 -11.908 1.00 63.21 N ATOM 271 CZ ARG A 84 6.493 -4.381 -13.062 1.00 54.35 C ATOM 272 NH1 ARG A 84 5.231 -4.815 -13.087 1.00 30.44 N ATOM 273 NH2 ARG A 84 7.191 -4.331 -14.180 1.00 33.53 N ATOM 0 H ARG A 84 6.315 -0.934 -8.092 1.00 75.34 H new ATOM 0 HA ARG A 84 8.983 -1.879 -8.270 1.00 72.42 H new ATOM 0 HB2 ARG A 84 6.779 -1.376 -10.266 1.00 44.40 H new ATOM 0 HB3 ARG A 84 8.350 -1.990 -10.741 1.00 44.40 H new ATOM 0 HG2 ARG A 84 8.089 -3.953 -9.352 1.00 0.51 H new ATOM 0 HG3 ARG A 84 6.639 -3.307 -8.612 1.00 0.51 H new ATOM 0 HD2 ARG A 84 6.099 -4.986 -10.311 1.00 24.34 H new ATOM 0 HD3 ARG A 84 5.447 -3.415 -10.735 1.00 24.34 H new ATOM 0 HE ARG A 84 8.057 -3.801 -11.924 1.00 63.21 H new ATOM 0 HH11 ARG A 84 4.699 -4.886 -12.220 1.00 30.44 H new ATOM 0 HH12 ARG A 84 4.799 -5.076 -13.973 1.00 30.44 H new ATOM 0 HH21 ARG A 84 8.166 -4.031 -14.160 1.00 33.53 H new ATOM 0 HH22 ARG A 84 6.756 -4.593 -15.065 1.00 33.53 H new ATOM 287 N GLU A 85 8.432 1.151 -9.408 1.00 3.12 N ATOM 288 CA GLU A 85 9.112 2.414 -9.744 1.00 53.02 C ATOM 289 C GLU A 85 10.164 2.712 -8.676 1.00 64.12 C ATOM 290 O GLU A 85 11.337 2.976 -8.981 1.00 63.22 O ATOM 291 CB GLU A 85 8.117 3.600 -9.792 1.00 10.32 C ATOM 292 CG GLU A 85 7.067 3.586 -10.910 1.00 72.43 C ATOM 293 CD GLU A 85 7.659 3.704 -12.297 1.00 23.30 C ATOM 294 OE1 GLU A 85 7.361 2.860 -13.162 1.00 12.32 O ATOM 295 OE2 GLU A 85 8.470 4.613 -12.545 1.00 40.43 O ATOM 0 H GLU A 85 7.420 1.236 -9.318 1.00 3.12 H new ATOM 0 HA GLU A 85 9.568 2.300 -10.727 1.00 53.02 H new ATOM 0 HB2 GLU A 85 7.594 3.641 -8.837 1.00 10.32 H new ATOM 0 HB3 GLU A 85 8.693 4.521 -9.880 1.00 10.32 H new ATOM 0 HG2 GLU A 85 6.493 2.662 -10.846 1.00 72.43 H new ATOM 0 HG3 GLU A 85 6.368 4.407 -10.751 1.00 72.43 H new ATOM 302 N TRP A 86 9.742 2.607 -7.425 1.00 12.33 N ATOM 303 CA TRP A 86 10.582 2.864 -6.290 1.00 70.43 C ATOM 304 C TRP A 86 11.710 1.827 -6.231 1.00 51.43 C ATOM 305 O TRP A 86 12.883 2.165 -5.976 1.00 21.42 O ATOM 306 CB TRP A 86 9.716 2.827 -5.022 1.00 63.44 C ATOM 307 CG TRP A 86 10.466 3.010 -3.752 1.00 14.31 C ATOM 308 CD1 TRP A 86 10.674 4.175 -3.081 1.00 24.32 C ATOM 309 CD2 TRP A 86 11.107 1.987 -3.000 1.00 23.51 C ATOM 310 NE1 TRP A 86 11.422 3.936 -1.965 1.00 72.31 N ATOM 311 CE2 TRP A 86 11.703 2.596 -1.892 1.00 43.35 C ATOM 312 CE3 TRP A 86 11.239 0.609 -3.172 1.00 52.41 C ATOM 313 CZ2 TRP A 86 12.427 1.879 -0.954 1.00 24.14 C ATOM 314 CZ3 TRP A 86 11.957 -0.103 -2.240 1.00 43.14 C ATOM 315 CH2 TRP A 86 12.544 0.537 -1.145 1.00 13.42 C ATOM 0 H TRP A 86 8.790 2.336 -7.178 1.00 12.33 H new ATOM 0 HA TRP A 86 11.044 3.848 -6.372 1.00 70.43 H new ATOM 0 HB2 TRP A 86 8.956 3.605 -5.095 1.00 63.44 H new ATOM 0 HB3 TRP A 86 9.192 1.872 -4.984 1.00 63.44 H new ATOM 0 HD1 TRP A 86 10.303 5.143 -3.385 1.00 24.32 H new ATOM 0 HE1 TRP A 86 11.724 4.641 -1.293 1.00 72.31 H new ATOM 0 HE3 TRP A 86 10.787 0.112 -4.018 1.00 52.41 H new ATOM 0 HZ2 TRP A 86 12.881 2.366 -0.104 1.00 24.14 H new ATOM 0 HZ3 TRP A 86 12.069 -1.171 -2.356 1.00 43.14 H new ATOM 0 HH2 TRP A 86 13.105 -0.049 -0.432 1.00 13.42 H new ATOM 326 N ALA A 87 11.342 0.577 -6.469 1.00 24.44 N ATOM 327 CA ALA A 87 12.265 -0.540 -6.495 1.00 63.44 C ATOM 328 C ALA A 87 13.352 -0.293 -7.521 1.00 71.53 C ATOM 329 O ALA A 87 14.531 -0.459 -7.239 1.00 43.34 O ATOM 330 CB ALA A 87 11.513 -1.825 -6.815 1.00 53.10 C ATOM 0 H ALA A 87 10.375 0.309 -6.652 1.00 24.44 H new ATOM 0 HA ALA A 87 12.731 -0.641 -5.515 1.00 63.44 H new ATOM 0 HB1 ALA A 87 12.212 -2.661 -6.833 1.00 53.10 H new ATOM 0 HB2 ALA A 87 10.755 -2.003 -6.052 1.00 53.10 H new ATOM 0 HB3 ALA A 87 11.033 -1.733 -7.789 1.00 53.10 H new ATOM 336 N ARG A 88 12.953 0.156 -8.687 1.00 53.33 N ATOM 337 CA ARG A 88 13.878 0.472 -9.744 1.00 21.41 C ATOM 338 C ARG A 88 14.788 1.620 -9.377 1.00 2.50 C ATOM 339 O ARG A 88 15.979 1.580 -9.668 1.00 72.10 O ATOM 340 CB ARG A 88 13.138 0.756 -10.999 1.00 71.31 C ATOM 341 CG ARG A 88 12.887 -0.488 -11.811 1.00 71.04 C ATOM 342 CD ARG A 88 11.659 -0.327 -12.627 1.00 74.34 C ATOM 343 NE ARG A 88 11.598 0.984 -13.284 1.00 23.21 N ATOM 344 CZ ARG A 88 10.482 1.711 -13.348 1.00 74.32 C ATOM 345 NH1 ARG A 88 9.311 1.132 -13.132 1.00 41.43 N ATOM 346 NH2 ARG A 88 10.527 2.999 -13.669 1.00 64.24 N ATOM 0 H ARG A 88 11.974 0.312 -8.928 1.00 53.33 H new ATOM 0 HA ARG A 88 14.517 -0.397 -9.900 1.00 21.41 H new ATOM 0 HB2 ARG A 88 12.185 1.227 -10.757 1.00 71.31 H new ATOM 0 HB3 ARG A 88 13.704 1.470 -11.598 1.00 71.31 H new ATOM 0 HG2 ARG A 88 13.740 -0.686 -12.460 1.00 71.04 H new ATOM 0 HG3 ARG A 88 12.783 -1.348 -11.150 1.00 71.04 H new ATOM 0 HD2 ARG A 88 11.621 -1.112 -13.382 1.00 74.34 H new ATOM 0 HD3 ARG A 88 10.783 -0.454 -11.991 1.00 74.34 H new ATOM 0 HE ARG A 88 12.447 1.355 -13.711 1.00 23.21 H new ATOM 0 HH11 ARG A 88 9.266 0.136 -12.918 1.00 41.43 H new ATOM 0 HH12 ARG A 88 8.454 1.682 -13.179 1.00 41.43 H new ATOM 0 HH21 ARG A 88 11.423 3.443 -13.870 1.00 64.24 H new ATOM 0 HH22 ARG A 88 9.666 3.544 -13.714 1.00 64.24 H new ATOM 360 N ARG A 89 14.229 2.631 -8.718 1.00 55.24 N ATOM 361 CA ARG A 89 15.003 3.781 -8.242 1.00 61.53 C ATOM 362 C ARG A 89 16.075 3.337 -7.256 1.00 64.14 C ATOM 363 O ARG A 89 17.197 3.836 -7.261 1.00 42.33 O ATOM 364 CB ARG A 89 14.098 4.812 -7.552 1.00 40.11 C ATOM 365 CG ARG A 89 13.283 5.715 -8.468 1.00 74.34 C ATOM 366 CD ARG A 89 14.195 6.587 -9.313 1.00 73.32 C ATOM 367 NE ARG A 89 13.498 7.739 -9.896 1.00 5.33 N ATOM 368 CZ ARG A 89 14.095 8.676 -10.648 1.00 21.11 C ATOM 369 NH1 ARG A 89 15.323 8.484 -11.101 1.00 63.12 N ATOM 370 NH2 ARG A 89 13.460 9.798 -10.951 1.00 34.41 N ATOM 0 H ARG A 89 13.234 2.680 -8.498 1.00 55.24 H new ATOM 0 HA ARG A 89 15.470 4.238 -9.114 1.00 61.53 H new ATOM 0 HB2 ARG A 89 13.409 4.279 -6.897 1.00 40.11 H new ATOM 0 HB3 ARG A 89 14.720 5.442 -6.916 1.00 40.11 H new ATOM 0 HG2 ARG A 89 12.650 5.108 -9.115 1.00 74.34 H new ATOM 0 HG3 ARG A 89 12.621 6.343 -7.872 1.00 74.34 H new ATOM 0 HD2 ARG A 89 15.023 6.941 -8.699 1.00 73.32 H new ATOM 0 HD3 ARG A 89 14.626 5.986 -10.113 1.00 73.32 H new ATOM 0 HE ARG A 89 12.498 7.833 -9.719 1.00 5.33 H new ATOM 0 HH11 ARG A 89 15.819 7.621 -10.879 1.00 63.12 H new ATOM 0 HH12 ARG A 89 15.773 9.199 -11.672 1.00 63.12 H new ATOM 0 HH21 ARG A 89 12.511 9.954 -10.612 1.00 34.41 H new ATOM 0 HH22 ARG A 89 13.920 10.506 -11.523 1.00 34.41 H new ATOM 384 N ASN A 90 15.729 2.384 -6.435 1.00 3.11 N ATOM 385 CA ASN A 90 16.625 1.895 -5.405 1.00 20.10 C ATOM 386 C ASN A 90 17.495 0.733 -5.857 1.00 54.11 C ATOM 387 O ASN A 90 18.427 0.351 -5.161 1.00 52.35 O ATOM 388 CB ASN A 90 15.855 1.557 -4.137 1.00 72.21 C ATOM 389 CG ASN A 90 15.453 2.795 -3.368 1.00 32.21 C ATOM 390 OD1 ASN A 90 16.202 3.275 -2.503 1.00 41.41 O ATOM 391 ND2 ASN A 90 14.301 3.334 -3.671 1.00 15.14 N ATOM 0 H ASN A 90 14.821 1.920 -6.455 1.00 3.11 H new ATOM 0 HA ASN A 90 17.317 2.709 -5.187 1.00 20.10 H new ATOM 0 HB2 ASN A 90 14.963 0.986 -4.396 1.00 72.21 H new ATOM 0 HB3 ASN A 90 16.468 0.919 -3.501 1.00 72.21 H new ATOM 0 HD21 ASN A 90 13.991 4.178 -3.190 1.00 15.14 H new ATOM 0 HD22 ASN A 90 13.713 2.910 -4.388 1.00 15.14 H new ATOM 398 N GLY A 91 17.184 0.160 -6.991 1.00 54.53 N ATOM 399 CA GLY A 91 18.023 -0.885 -7.534 1.00 32.13 C ATOM 400 C GLY A 91 17.624 -2.267 -7.062 1.00 23.12 C ATOM 401 O GLY A 91 18.481 -3.124 -6.800 1.00 53.31 O ATOM 0 H GLY A 91 16.366 0.393 -7.554 1.00 54.53 H new ATOM 0 HA2 GLY A 91 17.978 -0.851 -8.623 1.00 32.13 H new ATOM 0 HA3 GLY A 91 19.059 -0.695 -7.252 1.00 32.13 H new ATOM 405 N HIS A 92 16.349 -2.479 -6.928 1.00 2.52 N ATOM 406 CA HIS A 92 15.820 -3.762 -6.564 1.00 64.04 C ATOM 407 C HIS A 92 15.429 -4.502 -7.819 1.00 2.02 C ATOM 408 O HIS A 92 14.836 -3.915 -8.737 1.00 72.43 O ATOM 409 CB HIS A 92 14.592 -3.619 -5.653 1.00 32.42 C ATOM 410 CG HIS A 92 14.862 -3.113 -4.276 1.00 61.00 C ATOM 411 ND1 HIS A 92 14.819 -3.898 -3.149 1.00 65.43 N ATOM 412 CD2 HIS A 92 15.125 -1.866 -3.849 1.00 24.34 C ATOM 413 CE1 HIS A 92 15.048 -3.115 -2.093 1.00 34.32 C ATOM 414 NE2 HIS A 92 15.244 -1.864 -2.467 1.00 43.43 N ATOM 0 H HIS A 92 15.639 -1.760 -7.069 1.00 2.52 H new ATOM 0 HA HIS A 92 16.586 -4.313 -6.018 1.00 64.04 H new ATOM 0 HB2 HIS A 92 13.882 -2.946 -6.134 1.00 32.42 H new ATOM 0 HB3 HIS A 92 14.106 -4.592 -5.574 1.00 32.42 H new ATOM 0 HD2 HIS A 92 15.228 -0.999 -4.484 1.00 24.34 H new ATOM 0 HE1 HIS A 92 15.070 -3.459 -1.069 1.00 34.32 H new ATOM 0 HE2 HIS A 92 15.441 -1.064 -1.866 1.00 43.43 H new ATOM 532 N ILE A 100 5.386 -8.742 -5.974 1.00 2.12 N ATOM 533 CA ILE A 100 6.466 -7.961 -5.377 1.00 72.45 C ATOM 534 C ILE A 100 6.778 -8.482 -3.975 1.00 64.52 C ATOM 535 O ILE A 100 5.865 -8.639 -3.160 1.00 33.13 O ATOM 536 CB ILE A 100 6.085 -6.467 -5.284 1.00 53.34 C ATOM 537 CG1 ILE A 100 5.702 -5.942 -6.656 1.00 44.43 C ATOM 538 CG2 ILE A 100 7.234 -5.635 -4.698 1.00 41.54 C ATOM 539 CD1 ILE A 100 5.290 -4.507 -6.634 1.00 32.21 C ATOM 0 HA ILE A 100 7.343 -8.064 -6.015 1.00 72.45 H new ATOM 0 HB ILE A 100 5.230 -6.376 -4.614 1.00 53.34 H new ATOM 0 HG12 ILE A 100 6.547 -6.062 -7.334 1.00 44.43 H new ATOM 0 HG13 ILE A 100 4.885 -6.543 -7.055 1.00 44.43 H new ATOM 0 HG21 ILE A 100 6.935 -4.588 -4.645 1.00 41.54 H new ATOM 0 HG22 ILE A 100 7.471 -5.996 -3.697 1.00 41.54 H new ATOM 0 HG23 ILE A 100 8.113 -5.730 -5.335 1.00 41.54 H new ATOM 0 HD11 ILE A 100 5.028 -4.188 -7.643 1.00 32.21 H new ATOM 0 HD12 ILE A 100 4.427 -4.386 -5.980 1.00 32.21 H new ATOM 0 HD13 ILE A 100 6.114 -3.897 -6.264 1.00 32.21 H new ATOM 551 N PRO A 101 8.061 -8.792 -3.692 1.00 22.31 N ATOM 552 CA PRO A 101 8.477 -9.285 -2.388 1.00 70.23 C ATOM 553 C PRO A 101 8.131 -8.307 -1.275 1.00 44.30 C ATOM 554 O PRO A 101 8.351 -7.072 -1.403 1.00 62.41 O ATOM 555 CB PRO A 101 9.998 -9.414 -2.503 1.00 64.54 C ATOM 556 CG PRO A 101 10.275 -9.494 -3.955 1.00 1.42 C ATOM 557 CD PRO A 101 9.200 -8.702 -4.632 1.00 53.01 C ATOM 0 HA PRO A 101 7.976 -10.220 -2.138 1.00 70.23 H new ATOM 0 HB2 PRO A 101 10.500 -8.558 -2.053 1.00 64.54 H new ATOM 0 HB3 PRO A 101 10.358 -10.303 -1.984 1.00 64.54 H new ATOM 0 HG2 PRO A 101 11.260 -9.089 -4.186 1.00 1.42 H new ATOM 0 HG3 PRO A 101 10.268 -10.529 -4.296 1.00 1.42 H new ATOM 0 HD2 PRO A 101 9.505 -7.668 -4.795 1.00 53.01 H new ATOM 0 HD3 PRO A 101 8.949 -9.118 -5.608 1.00 53.01 H new ATOM 565 N ALA A 102 7.637 -8.854 -0.182 1.00 44.21 N ATOM 566 CA ALA A 102 7.233 -8.091 0.984 1.00 11.43 C ATOM 567 C ALA A 102 8.391 -7.280 1.522 1.00 3.34 C ATOM 568 O ALA A 102 8.190 -6.243 2.105 1.00 33.52 O ATOM 569 CB ALA A 102 6.681 -9.012 2.057 1.00 75.14 C ATOM 0 H ALA A 102 7.502 -9.860 -0.077 1.00 44.21 H new ATOM 0 HA ALA A 102 6.445 -7.400 0.684 1.00 11.43 H new ATOM 0 HB1 ALA A 102 6.383 -8.423 2.924 1.00 75.14 H new ATOM 0 HB2 ALA A 102 5.815 -9.547 1.667 1.00 75.14 H new ATOM 0 HB3 ALA A 102 7.448 -9.728 2.351 1.00 75.14 H new ATOM 575 N ASP A 103 9.606 -7.760 1.282 1.00 53.44 N ATOM 576 CA ASP A 103 10.823 -7.043 1.660 1.00 71.35 C ATOM 577 C ASP A 103 10.875 -5.679 0.978 1.00 31.14 C ATOM 578 O ASP A 103 11.139 -4.652 1.634 1.00 62.45 O ATOM 579 CB ASP A 103 12.061 -7.856 1.280 1.00 65.23 C ATOM 580 CG ASP A 103 13.357 -7.133 1.588 1.00 24.21 C ATOM 581 OD1 ASP A 103 13.815 -7.186 2.744 1.00 72.13 O ATOM 582 OD2 ASP A 103 13.951 -6.526 0.674 1.00 63.23 O ATOM 0 H ASP A 103 9.777 -8.654 0.822 1.00 53.44 H new ATOM 0 HA ASP A 103 10.810 -6.898 2.740 1.00 71.35 H new ATOM 0 HB2 ASP A 103 12.044 -8.806 1.815 1.00 65.23 H new ATOM 0 HB3 ASP A 103 12.024 -8.089 0.216 1.00 65.23 H new ATOM 587 N VAL A 104 10.536 -5.661 -0.319 1.00 71.54 N ATOM 588 CA VAL A 104 10.560 -4.441 -1.101 1.00 24.24 C ATOM 589 C VAL A 104 9.395 -3.575 -0.692 1.00 42.33 C ATOM 590 O VAL A 104 9.540 -2.386 -0.521 1.00 31.20 O ATOM 591 CB VAL A 104 10.511 -4.724 -2.640 1.00 2.14 C ATOM 592 CG1 VAL A 104 10.444 -3.430 -3.445 1.00 32.44 C ATOM 593 CG2 VAL A 104 11.729 -5.510 -3.068 1.00 11.34 C ATOM 0 H VAL A 104 10.242 -6.487 -0.840 1.00 71.54 H new ATOM 0 HA VAL A 104 11.501 -3.927 -0.903 1.00 24.24 H new ATOM 0 HB VAL A 104 9.609 -5.303 -2.836 1.00 2.14 H new ATOM 0 HG11 VAL A 104 10.411 -3.665 -4.509 1.00 32.44 H new ATOM 0 HG12 VAL A 104 9.548 -2.875 -3.168 1.00 32.44 H new ATOM 0 HG13 VAL A 104 11.325 -2.824 -3.234 1.00 32.44 H new ATOM 0 HG21 VAL A 104 11.681 -5.699 -4.140 1.00 11.34 H new ATOM 0 HG22 VAL A 104 12.629 -4.939 -2.840 1.00 11.34 H new ATOM 0 HG23 VAL A 104 11.756 -6.459 -2.533 1.00 11.34 H new ATOM 603 N ILE A 105 8.249 -4.207 -0.485 1.00 23.04 N ATOM 604 CA ILE A 105 7.037 -3.499 -0.059 1.00 3.21 C ATOM 605 C ILE A 105 7.253 -2.837 1.314 1.00 75.20 C ATOM 606 O ILE A 105 6.841 -1.695 1.550 1.00 50.42 O ATOM 607 CB ILE A 105 5.824 -4.466 -0.001 1.00 54.21 C ATOM 608 CG1 ILE A 105 5.626 -5.121 -1.374 1.00 23.13 C ATOM 609 CG2 ILE A 105 4.558 -3.725 0.437 1.00 34.15 C ATOM 610 CD1 ILE A 105 4.503 -6.131 -1.439 1.00 42.14 C ATOM 0 H ILE A 105 8.127 -5.213 -0.604 1.00 23.04 H new ATOM 0 HA ILE A 105 6.824 -2.722 -0.793 1.00 3.21 H new ATOM 0 HB ILE A 105 6.023 -5.243 0.737 1.00 54.21 H new ATOM 0 HG12 ILE A 105 5.436 -4.339 -2.110 1.00 23.13 H new ATOM 0 HG13 ILE A 105 6.555 -5.612 -1.664 1.00 23.13 H new ATOM 0 HG21 ILE A 105 3.721 -4.423 0.470 1.00 34.15 H new ATOM 0 HG22 ILE A 105 4.712 -3.295 1.427 1.00 34.15 H new ATOM 0 HG23 ILE A 105 4.338 -2.929 -0.274 1.00 34.15 H new ATOM 0 HD11 ILE A 105 4.439 -6.540 -2.447 1.00 42.14 H new ATOM 0 HD12 ILE A 105 4.698 -6.937 -0.732 1.00 42.14 H new ATOM 0 HD13 ILE A 105 3.561 -5.645 -1.185 1.00 42.14 H new ATOM 622 N ASP A 106 7.947 -3.541 2.180 1.00 55.14 N ATOM 623 CA ASP A 106 8.242 -3.071 3.524 1.00 52.33 C ATOM 624 C ASP A 106 9.169 -1.880 3.455 1.00 71.10 C ATOM 625 O ASP A 106 8.914 -0.831 4.069 1.00 20.30 O ATOM 626 CB ASP A 106 8.879 -4.203 4.335 1.00 41.21 C ATOM 627 CG ASP A 106 9.261 -3.813 5.736 1.00 74.42 C ATOM 628 OD1 ASP A 106 10.463 -3.841 6.061 1.00 4.23 O ATOM 629 OD2 ASP A 106 8.364 -3.498 6.545 1.00 40.33 O ATOM 0 H ASP A 106 8.328 -4.464 1.974 1.00 55.14 H new ATOM 0 HA ASP A 106 7.319 -2.765 4.016 1.00 52.33 H new ATOM 0 HB2 ASP A 106 8.183 -5.040 4.379 1.00 41.21 H new ATOM 0 HB3 ASP A 106 9.768 -4.555 3.812 1.00 41.21 H new ATOM 634 N ALA A 107 10.207 -2.022 2.658 1.00 44.42 N ATOM 635 CA ALA A 107 11.173 -0.969 2.450 1.00 35.41 C ATOM 636 C ALA A 107 10.500 0.234 1.793 1.00 51.12 C ATOM 637 O ALA A 107 10.760 1.375 2.152 1.00 53.21 O ATOM 638 CB ALA A 107 12.305 -1.489 1.591 1.00 64.15 C ATOM 0 H ALA A 107 10.403 -2.875 2.135 1.00 44.42 H new ATOM 0 HA ALA A 107 11.579 -0.649 3.409 1.00 35.41 H new ATOM 0 HB1 ALA A 107 13.036 -0.696 1.433 1.00 64.15 H new ATOM 0 HB2 ALA A 107 12.785 -2.330 2.092 1.00 64.15 H new ATOM 0 HB3 ALA A 107 11.911 -1.817 0.629 1.00 64.15 H new ATOM 644 N TYR A 108 9.604 -0.055 0.861 1.00 15.41 N ATOM 645 CA TYR A 108 8.820 0.936 0.144 1.00 40.33 C ATOM 646 C TYR A 108 8.050 1.819 1.105 1.00 1.31 C ATOM 647 O TYR A 108 8.216 3.030 1.095 1.00 2.53 O ATOM 648 CB TYR A 108 7.863 0.228 -0.832 1.00 71.12 C ATOM 649 CG TYR A 108 6.891 1.121 -1.568 1.00 53.14 C ATOM 650 CD1 TYR A 108 5.543 1.137 -1.230 1.00 73.04 C ATOM 651 CD2 TYR A 108 7.315 1.933 -2.596 1.00 11.32 C ATOM 652 CE1 TYR A 108 4.648 1.937 -1.908 1.00 61.04 C ATOM 653 CE2 TYR A 108 6.434 2.737 -3.276 1.00 3.32 C ATOM 654 CZ TYR A 108 5.098 2.736 -2.932 1.00 14.05 C ATOM 655 OH TYR A 108 4.212 3.540 -3.613 1.00 34.43 O ATOM 0 H TYR A 108 9.398 -1.012 0.576 1.00 15.41 H new ATOM 0 HA TYR A 108 9.496 1.577 -0.422 1.00 40.33 H new ATOM 0 HB2 TYR A 108 8.459 -0.312 -1.568 1.00 71.12 H new ATOM 0 HB3 TYR A 108 7.293 -0.516 -0.276 1.00 71.12 H new ATOM 0 HD1 TYR A 108 5.191 0.512 -0.423 1.00 73.04 H new ATOM 0 HD2 TYR A 108 8.359 1.938 -2.872 1.00 11.32 H new ATOM 0 HE1 TYR A 108 3.603 1.936 -1.637 1.00 61.04 H new ATOM 0 HE2 TYR A 108 6.786 3.369 -4.078 1.00 3.32 H new ATOM 0 HH TYR A 108 4.691 4.042 -4.305 1.00 34.43 H new ATOM 665 N HIS A 109 7.250 1.211 1.967 1.00 2.23 N ATOM 666 CA HIS A 109 6.446 1.981 2.903 1.00 14.05 C ATOM 667 C HIS A 109 7.294 2.625 3.988 1.00 54.42 C ATOM 668 O HIS A 109 6.915 3.653 4.560 1.00 51.35 O ATOM 669 CB HIS A 109 5.305 1.162 3.509 1.00 71.11 C ATOM 670 CG HIS A 109 4.228 0.812 2.526 1.00 1.13 C ATOM 671 ND1 HIS A 109 3.329 1.729 2.012 1.00 31.13 N ATOM 672 CD2 HIS A 109 3.914 -0.370 1.959 1.00 63.44 C ATOM 673 CE1 HIS A 109 2.518 1.090 1.179 1.00 3.23 C ATOM 674 NE2 HIS A 109 2.827 -0.195 1.105 1.00 54.52 N ATOM 0 H HIS A 109 7.140 0.199 2.038 1.00 2.23 H new ATOM 0 HA HIS A 109 5.991 2.782 2.321 1.00 14.05 H new ATOM 0 HB2 HIS A 109 5.713 0.243 3.931 1.00 71.11 H new ATOM 0 HB3 HIS A 109 4.864 1.723 4.333 1.00 71.11 H new ATOM 0 HD2 HIS A 109 4.424 -1.305 2.138 1.00 63.44 H new ATOM 0 HE1 HIS A 109 1.712 1.557 0.633 1.00 3.23 H new ATOM 0 HE2 HIS A 109 2.366 -0.908 0.541 1.00 54.52 H new ATOM 682 N ALA A 110 8.440 2.032 4.271 1.00 33.41 N ATOM 683 CA ALA A 110 9.363 2.600 5.236 1.00 3.52 C ATOM 684 C ALA A 110 10.007 3.870 4.673 1.00 13.40 C ATOM 685 O ALA A 110 10.294 4.819 5.409 1.00 24.41 O ATOM 686 CB ALA A 110 10.438 1.585 5.612 1.00 22.42 C ATOM 0 H ALA A 110 8.753 1.159 3.847 1.00 33.41 H new ATOM 0 HA ALA A 110 8.804 2.860 6.135 1.00 3.52 H new ATOM 0 HB1 ALA A 110 11.121 2.029 6.336 1.00 22.42 H new ATOM 0 HB2 ALA A 110 9.969 0.703 6.049 1.00 22.42 H new ATOM 0 HB3 ALA A 110 10.994 1.296 4.720 1.00 22.42 H new ATOM 692 N ALA A 111 10.217 3.876 3.372 1.00 64.31 N ATOM 693 CA ALA A 111 10.843 4.988 2.695 1.00 23.41 C ATOM 694 C ALA A 111 9.837 6.077 2.297 1.00 34.24 C ATOM 695 O ALA A 111 10.071 7.267 2.550 1.00 54.21 O ATOM 696 CB ALA A 111 11.605 4.495 1.480 1.00 23.34 C ATOM 0 H ALA A 111 9.957 3.107 2.755 1.00 64.31 H new ATOM 0 HA ALA A 111 11.539 5.446 3.398 1.00 23.41 H new ATOM 0 HB1 ALA A 111 12.073 5.341 0.976 1.00 23.34 H new ATOM 0 HB2 ALA A 111 12.374 3.789 1.794 1.00 23.34 H new ATOM 0 HB3 ALA A 111 10.917 4.001 0.795 1.00 23.34 H new ATOM 702 N THR A 112 8.737 5.695 1.688 1.00 23.40 N ATOM 703 CA THR A 112 7.778 6.666 1.234 1.00 64.11 C ATOM 704 C THR A 112 6.509 6.646 2.119 1.00 64.43 C ATOM 705 O THR A 112 6.311 7.608 2.912 1.00 54.32 O ATOM 706 CB THR A 112 7.481 6.550 -0.320 1.00 2.13 C ATOM 707 OG1 THR A 112 6.701 7.668 -0.791 1.00 53.22 O ATOM 708 CG2 THR A 112 6.776 5.251 -0.690 1.00 52.11 C ATOM 709 OXT THR A 112 5.757 5.656 2.118 1.00 38.42 O ATOM 0 H THR A 112 8.489 4.724 1.498 1.00 23.40 H new ATOM 0 HA THR A 112 8.221 7.655 1.353 1.00 64.11 H new ATOM 0 HB THR A 112 8.455 6.555 -0.809 1.00 2.13 H new ATOM 0 HG1 THR A 112 6.535 7.570 -1.752 1.00 53.22 H new ATOM 0 HG21 THR A 112 6.598 5.227 -1.765 1.00 52.11 H new ATOM 0 HG22 THR A 112 7.401 4.404 -0.406 1.00 52.11 H new ATOM 0 HG23 THR A 112 5.823 5.191 -0.164 1.00 52.11 H new